3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one

C17H16N2O2 — CID 71273824

IUPAC3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-11(18)14-10-12-6-5-9-15(20)16(12)17(21)19(14)13-7-3-2-4-8-13/h2-11,20H,18H2,1H3/t11-/m0/s1
InChIKeyIHNTUYIFWFEPTL-NSHDSACASA-N
MW280.33 g/mol
LogP2.72
Rot. Bonds2

About 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 71273824) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
PubChem CID71273824
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-11(18)14-10-12-6-5-9-15(20)16(12)17(21)19(14)13-7-3-2-4-8-13/h2-11,20H,18H2,1H3/t11-/m0/s1
InChIKeyIHNTUYIFWFEPTL-NSHDSACASA-N
XLogP2.72
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one (CID 71273824) is 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one is C[C@H](N)c1cc2cccc(O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is IHNTUYIFWFEPTL-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(18)14-10-12-6-5-9-15(20)16(12)17(21)19(14)13-7-3-2-4-8-13/h2-11,20H,18H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).